tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate

C63H89NO9 — CID 11845709

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate
SMILESCCCCCCCCCCCCCC/C=C/[C@H](CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C63H89NO9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33-42-54(64(60(65)72-62(2,3)4)61(66)73-63(5,6)7)43-44-55-57(68-46-51-36-27-22-28-37-51)59(70-48-53-40-31-24-32-41-53)58(69-47-52-38-29-23-30-39-52)56(71-55)49-67-45-50-34-25-21-26-35-50/h21-42,54-59H,8-20,43-49H2,1-7H3/b42-33+/t54-,55-,56-,57+,58+,59-/m1/s1
InChIKeyZOBULAVMGYFGND-ZCZDJWCMSA-N
MW1004.40 g/mol
LogP15.70
Rot. Bonds31

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate (PubChem CID 11845709) has the molecular formula C63H89NO9 and a molecular weight of 1004.40 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate
PubChem CID11845709
Molecular FormulaC63H89NO9
Molecular Weight1004.40 g/mol
Exact Mass1003.65
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate
SMILESCCCCCCCCCCCCCC/C=C/[C@H](CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C63H89NO9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33-42-54(64(60(65)72-62(2,3)4)61(66)73-63(5,6)7)43-44-55-57(68-46-51-36-27-22-28-37-51)59(70-48-53-40-31-24-32-41-53)58(69-47-52-38-29-23-30-39-52)56(71-55)49-67-45-50-34-25-21-26-35-50/h21-42,54-59H,8-20,43-49H2,1-7H3/b42-33+/t54-,55-,56-,57+,58+,59-/m1/s1
InChIKeyZOBULAVMGYFGND-ZCZDJWCMSA-N
XLogP15.70
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.40
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Deoxy-1-(butyl((phenylmethoxy)carbonyl)amino)-2,3,4,6-tetrakis-O-(phenylmethyl)-D-galactitol
CID 165340806
tert-butyl N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadecan-3-yl]carbamate
CID 11845711
tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]heptadec-4-en-2-yl]carbamate
CID 66930717
tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]carbamate
CID 66930863
(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-amine
CID 11845539
6A-Deoxy-6A-(Boc)N(methyl)-amino-2A-F,3A-F,6B,6C,6D,6E,6F-heptadeca-O-benzyl-alpha-cyclodextrin
CID 82135369
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
benzyl (2R,3R,4R,5S)-3,4,5-tris(benzyloxy)-2-(hydroxymethyl)piperidine-1-carboxylate
CID 126961877
benzyl (2R,3R,4R,5S)-3,4,5-tris(benzyloxy)-2-((trityloxy)methyl)piperidine-1-carboxylate
CID 126961882
benzyl (3R)-2-ethenyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 134850650
benzyl (3R)-2-(1,2-dihydroxyethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 134850651
benzyl (3R)-2-[(1R)-1,2-dihydroxyethyl]-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 134863160

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate (CID 11845709) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate is CCCCCCCCCCCCCC/C=C/[C@H](CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate?
The InChIKey is ZOBULAVMGYFGND-ZCZDJWCMSA-N. The full InChI is InChI=1S/C63H89NO9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33-42-54(64(60(65)72-62(2,3)4)61(66)73-63(5,6)7)43-44-55-57(68-46-51-36-27-22-28-37-51)59(70-48-53-40-31-24-32-41-53)58(69-47-52-38-29-23-30-39-52)56(71-55)49-67-45-50-34-25-21-26-35-50/h21-42,54-59H,8-20,43-49H2,1-7H3/b42-33+/t54-,55-,56-,57+,58+,59-/m1/s1.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate has a molecular weight of 1004.40 g/mol, XLogP of 15.70, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E,3S)-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]nonadec-4-en-3-yl]carbamate is sourced from PubChem (CID 11845709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).